International Materials Institute
for New Functionality in Glass

A mini Interactive Web Course on
Atomistic Modeling of Glass Structure & Glass Properties

Fall Semester 2013

Instructor

Prof. Matthieu Micoulaut's e-mail: e-mail: mmi@lptl.jussieu.fr, Universite Pierre et Marie Curie (UPMC), France.
Fulbright visiting scholar at University of Cincinnati, USA
E-Mail: mmi@lptl.jussieu.fr
Prof. Matthieu Micoulaut's website:
From here, participants will have access to all additional documents (lectures, reading, answers to assignements, etc.) of the class.

Dates and Time

Starts: Sept. 17, 2013 Ends: Nov. 12, 2013
Tuesdays and Thursdays: 12.00-1.00 pm (Eastern Time-USA)
Location for Lehigh University Students: Sinclair Lab Conference Room (Rm 124)
Distance Learners: Web log-on information will be sent to all registered students prior to the first scheduled lecture. Please log on at least 5-10 minutes prior to start of lecture.

Course Schedule

click on pdf> to download course notes (available approx. 24hrs prior to scheduled lecture)
click on video> to access archived lectures. These should be available approx. within 24-48 hours of broadcast lecture.
(Live lectures can only be accessed using link sent to participants prior to the first lecture)

Date Lecture Topic Video Link Course Notes
09.17.13 ORIENTATION Overview of the lectures; content video > pdf >
09.19.13 Lecture 1 From liquids to glasses, basic models
Reading: Glass Transition >
video > pdf >
09.24.13 Lecture 2 Structure & experimental characterization: a survey
Reading: Random Networks >
Reading: Zachariasen >
video> pdf >
09.26.13 Lecture 3 Simple bond models
Assignment_Lecture3>
Reading: Geochematerials >
Reading: Structure Silicate Glass >
video> pdf >
10.01.13 Lecture 4 Molecular Dynamics: basics
Additional Information: MD Basics >
video> pdf >
10.03.13 Lecture 5 Space correlation functions video> pdf >
10.08.13 Lecture 6 Correlation functions & linear response video> pdf >
10.10.13 Lecture 7 Force fields limitations of the classical MD approach video> pdf >
10.15.13 Lecture 8 Practical MD and applications video> pdf >
10.17.13 Lecture 9 Topological engineering
Additional Reading >
video> pdf >
10.22.13 Lecture 10 Rigidity transitions and intermediate phases video> pdf >
10.24.13 Lecture 11 Glassy dynamics video> pdf >
10.29.13 Lecture 12 Ab initio simulations of glasses
Additional Reading >
video> pdf >
10.31.13 lecture 13 Applications of ab initio simulations video> pdf >
11.05.13 No lecture Please use this time as an opportunity to review information and submit questions or areas of the course you would like to have reviewed to Bill Heffner (wrh304@lehigh.edu) and Matthieu Micoulaut (mmi@lptl.jussieu.fr) by November 5.    
11.07.13 Review      
  EXAM Available now! Suggested deadline Nov 21 at adviser's discretion.   EXAM

updated: 11/05/13

Reading and Homework Assignments

please refer to Prof. Matthieu Micoulaut's website:
From here, you will have access to all additional documents (lectures, reading, answers to assignements, etc.) of the class.

Questions relating to homework, reading or lectures, please contact Prof. Matthieu Micoulaut by e-mail at: mmi@lptl.jussieu.fr

Course Overview

This course provides a comprehensive introduction into atomistic modeling of glass structure and properties by concentrating on basic phenomenological models and numerical atomic-scale simulations. Students will gain experience needed to tackle modern challenges in glass science through theoretical modeling and computer-guided investigations of glass properties under ordinary or extreme conditions. The general framework of the art of molecular simulations, from statistical mechanics to linear response theory and their use in molecular dynamics (MD) will be described.  Although structural properties will occupy much of our attention –nothing can be stated about glass without knowledge of structure- the course will also concentrate on other important aspects of glass such as mechanical or dynamic properties with an exhaustive number of examples or applications. Limitations of classical MD and alternative methods of glass modeling will be discussed, and perspectives  from the electronic modeling (with their own limitations) of glass will be presented.

Prerequisite

Graduate level course - students with undergraduate level background in materials and/or engineering is beneficial

Outine of Lecture Topics

  • From liquids to glasses: dynamics and thermodynamics
    Liquids, supercooled liquids, glass transition; Time scales,  relaxation, equilibrium and non-equilibrium systems; Viscosity, fragility and Angell plots, energy landscape; Heat capacity curves, DSC and calorimetric spectroscopy. Tool and TNM equation and fictive temperature; Adam-Gibbs theory, residual entropy and Kauzmann paradox; Oscillator, free volume models, kinetic constrained models.

  • Structural Properties of Oxide and Chalcogenide Glasses
    Short, intermediate and long-range order. Classifications and examples, speciation, simple bond models (random, chemically ordered). Experimental probes, X-ray, EXAFS, neutron scattering and the structure factor, structure functions and two-body correlations, spectroscopic signatures (Raman, IR), other structural signatures (NMR, XPS,…)

  • Constraint Theory and Flexible to Rigid Transitions
    Atomic interactions, constraints and constraint counting, rigidity transitions, application to oxide and chalcogenide glasses, rigidity and glass transition, temperature-dependent constraints, network stress adaptation and the intermediate phase

  • Basics for Molecular Simulations-General Settings, Force Fields and Linear Response Theory
    General idea of Molecular Dynamics; The program : force calculations, integrating equations of motion; Ensembles : Andersen, Nosé-Hoover thermostats, NPT; Computer experiments  : liquid-liquid transitions, extreme conditions, nano-objects, available standard codes; Force fields :Lenard-Jones potential, silica potentials, beyond two-body potentials, limitations. Static response : structure factor, pair distribution functions; dynamic response : mean square displacment, correlation functions, transport, mechanical properties, vibrational properties, elastic constants.

  • Applications to Glass Structure and Dynamics
    Structural properties of glasses and liquids, evolution with pressure and temperature, neighbor analysis, bond angle distributions, Constraint analysis and connection with rigidity theory. Experimental and computer time scale, slowing down of the dynamics : numerical signatures, Glass transition and correlation functions.

  • Beyond Classical Molecular Dynamics and Modelling of Covalent Glasses
    Born-Oppenheimer approximation and the Kohn-Sham method, Density functional theory, Functionals, approximations and pseudopotentials, Car-Parrinello Molecular Dynamics. Structural properties of chalcogenides, network glasses and phase change materials, further simulated observables : electronic density of states, vibrational spectra,…

Registration - closed

If you wish to participate in this course, you can register online or download application form.
(*Lehigh University students wishing to take this course - please see special instructions below).

REGISTER ONLINE >
Online registration now open.
Download a Registration Form, complete and return by e-mail to srw208@lehigh.edu .

This course is supported by International Materials Institute for New Functionality in Glass and offered to students at no charge. This course will include 12 one-hour lectures. Any course credits (and assessment) must be determined by the student's home university.

*Special instructions to LEHIGH UNIVERSITY students only:

  • If you are taking this course just for interest (ie. not for credit), you must register online above.
  • If you are taking this course for credit (1 credit course) you MUST also register for MAT 496 (CRN 49026) through the Office of the Registrar. (Registration begins soon).

Having problems registering online or questions regarding registration?: please contact Sarah Wing

Contact Information

Dr. Bill Heffner (wrh304@lehigh.edu), Associate Director, IMI-NFG.
Prof. Himanshu Jain (h.jain@lehigh.edu), Director, IMI-NFG




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